benzyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]thiophen-3-yl]phenyl]methyl]carbamate

C27H22F2N2O3S — CID 10163558

IUPACbenzyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]thiophen-3-yl]phenyl]methyl]carbamate
SMILESO=C(NCc1ccccc1-c1ccsc1C(=O)NCc1ccc(F)cc1F)OCc1ccccc1
InChIInChI=1S/C27H22F2N2O3S/c28-21-11-10-20(24(29)14-21)16-30-26(32)25-23(12-13-35-25)22-9-5-4-8-19(22)15-31-27(33)34-17-18-6-2-1-3-7-18/h1-14H,15-17H2,(H,30,32)(H,31,33)
InChIKeyATJNNIKVQBYSKW-UHFFFAOYSA-N
MW492.55 g/mol
LogP6.05
Rot. Bonds8

About benzyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]thiophen-3-yl]phenyl]methyl]carbamate

benzyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]thiophen-3-yl]phenyl]methyl]carbamate (PubChem CID 10163558) has the molecular formula C27H22F2N2O3S and a molecular weight of 492.55 g/mol. Its IUPAC name is benzyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]thiophen-3-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]thiophen-3-yl]phenyl]methyl]carbamate
PubChem CID10163558
Molecular FormulaC27H22F2N2O3S
Molecular Weight492.55 g/mol
Exact Mass492.13
IUPAC Namebenzyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]thiophen-3-yl]phenyl]methyl]carbamate
SMILESO=C(NCc1ccccc1-c1ccsc1C(=O)NCc1ccc(F)cc1F)OCc1ccccc1
InChIInChI=1S/C27H22F2N2O3S/c28-21-11-10-20(24(29)14-21)16-30-26(32)25-23(12-13-35-25)22-9-5-4-8-19(22)15-31-27(33)34-17-18-6-2-1-3-7-18/h1-14H,15-17H2,(H,30,32)(H,31,33)
InChIKeyATJNNIKVQBYSKW-UHFFFAOYSA-N
XLogP6.05
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.55
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]thiophen-3-yl]phenyl]methyl]carbamate?
The IUPAC name of benzyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]thiophen-3-yl]phenyl]methyl]carbamate (CID 10163558) is benzyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]thiophen-3-yl]phenyl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]thiophen-3-yl]phenyl]methyl]carbamate?
The canonical SMILES for benzyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]thiophen-3-yl]phenyl]methyl]carbamate is O=C(NCc1ccccc1-c1ccsc1C(=O)NCc1ccc(F)cc1F)OCc1ccccc1.
What is the InChIKey of benzyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]thiophen-3-yl]phenyl]methyl]carbamate?
The InChIKey is ATJNNIKVQBYSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N2O3S/c28-21-11-10-20(24(29)14-21)16-30-26(32)25-23(12-13-35-25)22-9-5-4-8-19(22)15-31-27(33)34-17-18-6-2-1-3-7-18/h1-14H,15-17H2,(H,30,32)(H,31,33).
What are the key properties of benzyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]thiophen-3-yl]phenyl]methyl]carbamate?
benzyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]thiophen-3-yl]phenyl]methyl]carbamate has a molecular weight of 492.55 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[2-[2-[(2,4-difluorophenyl)methylcarbamoyl]thiophen-3-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 10163558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).